Molecule

ID:80921

General Information
Structure
Molecular Formula
C₁₉H₂₃ClN₃O₂P
Molecular Mass
391.831581
Exact Mass
391.1216413
Charge
0
InChI
InChI=1S/C19H23N3O2P.ClH/c1-16(23)17-6-7-19(24-2)18(14-17)15-25(11-3-8-20,12-4-9-21)13-5-10-22;/h6-7,14H,3-5,11-13,15H2,1-2H3;1H/q+1;/p-1
InChIKey
IWKCHAIPGUILLO-UHFFFAOYSA-M
Canonic Smiles
COc1ccc(cc1C[P+](CCC#N)(CCC#N)CCC#N)C(=O)C.[Cl-]
Isomeric Smiles
N#CCC[P+](Cc1cc(ccc1OC)C(=O)C)(CCC#N)CCC#N.[Cl-]
Calculated Properties
JChem
Acid pKa
16.225061
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.71986747
LogD (pH = 7.4)
0.71986747
Log P
0.71986747
Molar Refractivity
98.3617
Polarizability
37.611706
Polar Surface Area
97.67
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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